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ENAMINE-ZINC03887067

 MMsINC code: MMs01528363
Type: Ionized
Formula: C10H11O2S-
SMILES:   S(CC(=O)[O-])c1cc(C)c(cc1)C
InChI:   InChI=1/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.61041  SlogP: 1.14544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461249  Sterimol/B1: 2.47709  Sterimol/B2: 3.0871  Sterimol/B3: 3.55615
  Sterimol/B4: 5.35402  Sterimol/L: 12.785 
 
 Surface and Volume Properties
  Accessible surface: 402.167  Positive charged surface: 192.46  Negative charged surface: 209.707  Volume: 187
  Hydrophobic surface: 274.659  Hydrophilic surface: 127.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01528362
ENAMINE-ZINC03887067